N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 537156
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nc2ccccc2c(=O)[nH]1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H17N3O4/c1-22(10-12-11-25-15-8-4-5-9-16(15)26-12)19(24)17-20-14-7-3-2-6-13(14)18(23)21-17/h2-9,12H,10-11H2,1H3,(H,20,21,23)
• InChIKey: MPEYPLVSSGDDQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-4-oxo-3,4-dihydro-2-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.766178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7459829
• LogD (pH = 7.4): 1.613427
• Log P: 1.7480646
• 摩尔折射率: 95.517 cm^3
• 极化性: 35.651463 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.85
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 3